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Receptor
PDB id Resolution Class Description Source Keywords
3L5L 1.03 Å EC: 1.6.99.1 XENOBIOTIC REDUCTASE A - OXIDIZED PSEUDOMONAS PUTIDA TIM BARREL OXIDOREDUCTASE
Ref.: CYSTEINE AS A MODULATOR RESIDUE IN THE ACTIVE SITE XENOBIOTIC REDUCTASE A: A STRUCTURAL, THERMODYNAMIC KINETIC STUDY J.MOL.BIOL. V. 398 66 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BU3 A:1508;
A:1509;
A:2176;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
90.121 C4 H10 O2 C[C@H...
FMN A:1401;
Valid;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
SO4 A:1501;
A:1502;
A:1503;
A:1504;
A:1505;
A:1506;
A:1507;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2H8Z 1.42 Å EC: 1.6.99.1 XENOBIOTIC REDUCTASE A IN COMPLEX WITH 8-HYDROXYCOUMARIN PSEUDOMONAS PUTIDA BETA-ALPHA BARREL OXIDOREDUCTASE
Ref.: XENOBIOTIC REDUCTASE A IN THE DEGRADATION OF QUINOL PSEUDOMONAS PUTIDA 86: PHYSIOLOGICAL FUNCTION, STRU MECHANISM OF 8-HYDROXYCOUMARIN REDUCTION. J.MOL.BIOL. V. 361 140 2006
Members (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 2H90 Kd = 5 uM COU C9 H6 O2 c1ccc2c(c1....
2 5CPO - XEN C10 H18 N2 O CCCCN1CCCC....
3 3L5M Kd = 8.4 uM COU C9 H6 O2 c1ccc2c(c1....
4 3N14 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 3L67 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 3L68 Kd = 69.2 uM COU C9 H6 O2 c1ccc2c(c1....
7 5N6Q - 8OZ C9 H8 O2 C=C(c1cccc....
8 5CPN - 531 C14 H19 N O CC(=O)[C@H....
9 5CPM Kd = 27 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
10 3L65 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 2H8X - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
12 3L66 Kd = 20.9 uM COU C9 H6 O2 c1ccc2c(c1....
13 3L5L - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
14 3N19 - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
15 2H8Z Kd = 2.5 uM 8CM C9 H6 O3 c1cc2c(c(c....
16 5CPL Kd < 25 uM 536 C13 H16 N2 O c1ccc(cc1)....
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 2H90 Kd = 5 uM COU C9 H6 O2 c1ccc2c(c1....
2 5CPO - XEN C10 H18 N2 O CCCCN1CCCC....
3 3L5M Kd = 8.4 uM COU C9 H6 O2 c1ccc2c(c1....
4 3N14 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 3L67 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 3L68 Kd = 69.2 uM COU C9 H6 O2 c1ccc2c(c1....
7 5N6Q - 8OZ C9 H8 O2 C=C(c1cccc....
8 5CPN - 531 C14 H19 N O CC(=O)[C@H....
9 5CPM Kd = 27 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
10 3L65 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 2H8X - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
12 3L66 Kd = 20.9 uM COU C9 H6 O2 c1ccc2c(c1....
13 3L5L - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
14 3N19 - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
15 2H8Z Kd = 2.5 uM 8CM C9 H6 O3 c1cc2c(c(c....
16 5CPL Kd < 25 uM 536 C13 H16 N2 O c1ccc(cc1)....
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2H90 Kd = 5 uM COU C9 H6 O2 c1ccc2c(c1....
2 5CPO - XEN C10 H18 N2 O CCCCN1CCCC....
3 3L5M Kd = 8.4 uM COU C9 H6 O2 c1ccc2c(c1....
4 3N14 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 3L67 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 3L68 Kd = 69.2 uM COU C9 H6 O2 c1ccc2c(c1....
7 5N6Q - 8OZ C9 H8 O2 C=C(c1cccc....
8 5CPN - 531 C14 H19 N O CC(=O)[C@H....
9 5CPM Kd = 27 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
10 3L65 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 2H8X - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
12 3L66 Kd = 20.9 uM COU C9 H6 O2 c1ccc2c(c1....
13 3L5L - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
14 3N19 - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
15 2H8Z Kd = 2.5 uM 8CM C9 H6 O3 c1cc2c(c(c....
16 5CPL Kd < 25 uM 536 C13 H16 N2 O c1ccc(cc1)....
17 5OCS - CIT C6 H8 O7 C(C(=O)O)C....
18 3KRZ - TXD C21 H31 N7 O14 P2 c1nc(c2c(n....
19 3KRU - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
20 3HGJ - HBA C7 H6 O2 c1cc(ccc1C....
21 3HF3 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FMN; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAD 0.543307 0.876543
5 FAS 0.543307 0.876543
6 FAE 0.539062 0.865854
7 LFN 0.475 0.643836
8 C3F 0.473684 0.74359
9 CF4 0.463918 0.734177
10 FAY 0.446043 0.864198
11 FNR 0.444444 0.909091
12 RFL 0.442857 0.845238
13 4LS 0.411215 0.875
14 1VY 0.406593 0.769231
15 DLZ 0.404494 0.782051
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2H8Z; Ligand: 8CM; Similar sites found with APoc: 21
This union binding pocket(no: 1) in the query (biounit: 2h8z.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
1 5UAV TFB 2.17391
2 5UAV NDP 2.17391
3 5Z69 AGS 2.22841
4 4YUW 4JU 2.30263
5 4YUW S4M 2.30263
6 4ZAD 4LU 2.78552
7 5U6C 7YS 2.85714
8 1D8C SOR 3.62117
9 6EQS BV8 3.63636
10 4GLJ RHB 3.7037
11 6GN6 MAL 3.89972
12 1SZD APR 4.3771
13 5H68 AGS 4.41176
14 3QXY SAM 5.01393
15 2BR6 HSL 5.55556
16 5EW9 5VC 5.90406
17 1G8K MGD 6.01504
18 3RF4 FUN 6.89655
19 5TUZ SAM 7.66284
20 5TUZ 7L6 7.66284
21 2BYS LOB 8.37004
Pocket No.: 2; Query (leader) PDB : 2H8Z; Ligand: 8CM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2h8z.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2H8Z; Ligand: 8CM; Similar sites found with APoc: 129
This union binding pocket(no: 3) in the query (biounit: 2h8z.bio1) has 76 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 4FRZ ADP 1.39276
3 1F76 FMN 1.4881
4 1OVD ORO 1.60772
5 1OVD FMN 1.60772
6 2ZRU FMN 1.67131
7 4ORM ORO 1.67131
8 4ORM 2V6 1.67131
9 4ORM FMN 1.67131
10 1TV5 FMN 1.67131
11 4DE3 DN8 1.90114
12 2RDT FMN 1.94986
13 2RDT 2RD 1.94986
14 3CV2 COA 1.94986
15 3OIX FMN 2.31884
16 2Z9V PXM 2.50696
17 4N02 FNR 2.52101
18 3LRE ADP 2.53521
19 4WZH FMN 2.59366
20 1RZM E4P 2.66272
21 5XFV FMN 2.69461
22 1KBI PYR 2.78552
23 1KBI FMN 2.78552
24 1KBJ FMN 2.78552
25 6DVH FMN 2.78552
26 3MJY IJZ 2.78552
27 3MJY FMN 2.78552
28 3C3N FMN 2.88462
29 2F6U CIT 2.99145
30 2Z6I FMN 3.01205
31 2Z6J FMN 3.01205
32 4NAE 1GP 3.11111
33 1SL6 GAL NDG FUC 3.26087
34 1O68 KIV 3.27273
35 1AL8 FMN 3.34262
36 1AL8 DHP 3.34262
37 2JE7 XMM 3.34728
38 3FYP PEP 3.57143
39 4TVD BGC 3.62117
40 6BFG FMN 3.62117
41 1GPM AMP 3.62117
42 1EIX BMQ 3.67347
43 4KFU ACP 3.77358
44 2WQ4 SFU 3.84615
45 2HHP FLC 3.89972
46 1UUO ORO 3.89972
47 1UUO FMN 3.89972
48 1UUO BRF 3.89972
49 2FLI DX5 4.09091
50 4IGH ORO 4.17827
51 4IGH 1EA 4.17827
52 4IGH FMN 4.17827
53 4CW5 FMN 4.45682
54 3AQT RCO 4.45682
55 5CX6 CDP 4.45682
56 3EXS 5RP 4.52489
57 3B0P FMN 4.57143
58 4ONT SIA GAL BGC 4.65116
59 4A59 AMP 4.73538
60 5GVH FMN 4.77707
61 5M37 9SZ 4.78261
62 1M3U KPL 4.92424
63 6BKA FMN 5.01393
64 2GBB CIT 5.12821
65 5AHN IMP 5.29248
66 1GTE IUR 5.29248
67 1GTE FMN 5.29248
68 5J3Z 6FQ 5.46875
69 2GJN FMN 5.4878
70 2GJN NIS 5.4878
71 4N14 WR7 5.73248
72 2OEM 1AE 6.12813
73 3W9Z FMN 6.21118
74 2NLI LAC 6.40669
75 2NLI FMN 6.40669
76 1LYX PGA 6.45161
77 3NZ1 3NY 6.51341
78 3QH2 3NM 6.78733
79 5TCI MLI 6.88406
80 2XOC ADP 6.89655
81 4XP7 FNR 6.93642
82 1P4C FMN 6.96379
83 5CSS G3P 7.07965
84 1OFD AKG 7.24234
85 1OFD FMN 7.24234
86 1VHN FMN 7.54717
87 1M7G AV2 7.58294
88 1Q6O LG6 7.87037
89 3TFC PEP 8.05195
90 1EP2 FMN 8.36013
91 1EP2 ORO 8.36013
92 3BW2 FMN 8.67209
93 1JZN BGC GAL 8.88889
94 4MDB RLT 9.33333
95 5LWY OLB 9.93151
96 3GLC R5P 10.1695
97 1UA4 GLC 10.8635
98 1UA4 BGC 10.8635
99 5H5L GSH 11.3861
100 4Q4K FMN 11.4206
101 1QPR PPC 11.6197
102 4UTU LRY 13.5371
103 4UTW RFW 13.5371
104 5O0J GLC 13.649
105 1VKF CIT 13.8298
106 1LOF MAN BMA NAG NAG MAN NAG GAL GAL 15.3846
107 1TB3 FMN 16.4773
108 4I9A NCN 19.0972
109 4CQK PIO 27.6596
110 4QNW FMN 29.805
111 3ATY FMN 30.6407
112 1ICP FMN 31.7549
113 4M5P FMN 32.0334
114 4M5P 23W 32.0334
115 4M5P MLA 32.0334
116 4JIQ 1L5 32.312
117 4JIQ FMN 32.312
118 1DJN FMN 40.6685
119 4TMC FMN 40.9429
120 4TMC HBA 40.9429
121 2Q3R FMN 41.2256
122 2HSA FMN 41.2256
123 2Q3O FMN 41.7827
124 1PS9 FMN 43.1755
125 2GOU FMN 43.454
126 4A3U FMN 44.6927
127 4A3U NCA 44.6927
128 2R14 FMN 46.2396
129 2R14 TXD 46.2396
Pocket No.: 4; Query (leader) PDB : 2H8Z; Ligand: 8CM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2h8z.bio1) has 76 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2H8Z; Ligand: 8CM; Similar sites found with APoc: 24
This union binding pocket(no: 5) in the query (biounit: 2h8z.bio1) has 4 residues
No: Leader PDB Ligand Sequence Similarity
1 5BV3 M7G 1.15942
2 3TY3 GGG 1.67131
3 2ISJ FMN 2.17391
4 4LI4 AMP 2.20588
5 2ZWI C5P 2.22841
6 4TM3 FAD 2.50696
7 4P25 FUC GAL NAG FUC 2.64901
8 4YMH SAH 2.91667
9 4B7H NDP 3.06407
10 6BSX GDP 3.37079
11 2ZL7 FUC GAL NGA 3.38983
12 2IYA ZIO 3.62117
13 1T90 NAD 4.45682
14 5L13 6ZE 4.73538
15 1A8R GTP 4.97738
16 1NJJ GET 5.29248
17 5A9A UTP 6.99588
18 3MYZ TFX 7
19 2DT9 THR 7.78443
20 2FP2 TSA 7.83133
21 4IRP UDP 8.76494
22 1WUR 8DG 10
23 5Z2M GTP 14.7727
24 1G55 SAH 15.1603
Pocket No.: 6; Query (leader) PDB : 2H8Z; Ligand: 8CM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2h8z.bio1) has 4 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2H8Z; Ligand: FMN; Similar sites found with APoc: 129
This union binding pocket(no: 7) in the query (biounit: 2h8z.bio1) has 76 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 4FRZ ADP 1.39276
3 1F76 FMN 1.4881
4 1OVD ORO 1.60772
5 1OVD FMN 1.60772
6 2ZRU FMN 1.67131
7 4ORM ORO 1.67131
8 4ORM 2V6 1.67131
9 4ORM FMN 1.67131
10 1TV5 FMN 1.67131
11 4DE3 DN8 1.90114
12 2RDT FMN 1.94986
13 2RDT 2RD 1.94986
14 3CV2 COA 1.94986
15 3OIX FMN 2.31884
16 2Z9V PXM 2.50696
17 4N02 FNR 2.52101
18 3LRE ADP 2.53521
19 4WZH FMN 2.59366
20 1RZM E4P 2.66272
21 5XFV FMN 2.69461
22 1KBI PYR 2.78552
23 1KBI FMN 2.78552
24 1KBJ FMN 2.78552
25 6DVH FMN 2.78552
26 3MJY IJZ 2.78552
27 3MJY FMN 2.78552
28 3C3N FMN 2.88462
29 2F6U CIT 2.99145
30 2Z6I FMN 3.01205
31 2Z6J FMN 3.01205
32 4NAE 1GP 3.11111
33 1SL6 GAL NDG FUC 3.26087
34 1O68 KIV 3.27273
35 1AL8 FMN 3.34262
36 1AL8 DHP 3.34262
37 2JE7 XMM 3.34728
38 3FYP PEP 3.57143
39 4TVD BGC 3.62117
40 6BFG FMN 3.62117
41 1GPM AMP 3.62117
42 1EIX BMQ 3.67347
43 4KFU ACP 3.77358
44 2WQ4 SFU 3.84615
45 2HHP FLC 3.89972
46 1UUO ORO 3.89972
47 1UUO FMN 3.89972
48 1UUO BRF 3.89972
49 2FLI DX5 4.09091
50 4IGH ORO 4.17827
51 4IGH 1EA 4.17827
52 4IGH FMN 4.17827
53 4CW5 FMN 4.45682
54 3AQT RCO 4.45682
55 5CX6 CDP 4.45682
56 3EXS 5RP 4.52489
57 3B0P FMN 4.57143
58 4ONT SIA GAL BGC 4.65116
59 4A59 AMP 4.73538
60 5GVH FMN 4.77707
61 5M37 9SZ 4.78261
62 1M3U KPL 4.92424
63 6BKA FMN 5.01393
64 2GBB CIT 5.12821
65 5AHN IMP 5.29248
66 1GTE IUR 5.29248
67 1GTE FMN 5.29248
68 5J3Z 6FQ 5.46875
69 2GJN FMN 5.4878
70 2GJN NIS 5.4878
71 4N14 WR7 5.73248
72 2OEM 1AE 6.12813
73 3W9Z FMN 6.21118
74 2NLI LAC 6.40669
75 2NLI FMN 6.40669
76 1LYX PGA 6.45161
77 3NZ1 3NY 6.51341
78 3QH2 3NM 6.78733
79 5TCI MLI 6.88406
80 2XOC ADP 6.89655
81 4XP7 FNR 6.93642
82 1P4C FMN 6.96379
83 5CSS G3P 7.07965
84 1OFD AKG 7.24234
85 1OFD FMN 7.24234
86 1VHN FMN 7.54717
87 1M7G AV2 7.58294
88 1Q6O LG6 7.87037
89 3TFC PEP 8.05195
90 1EP2 FMN 8.36013
91 1EP2 ORO 8.36013
92 3BW2 FMN 8.67209
93 1JZN BGC GAL 8.88889
94 4MDB RLT 9.33333
95 5LWY OLB 9.93151
96 3GLC R5P 10.1695
97 1UA4 GLC 10.8635
98 1UA4 BGC 10.8635
99 5H5L GSH 11.3861
100 4Q4K FMN 11.4206
101 1QPR PPC 11.6197
102 4UTU LRY 13.5371
103 4UTW RFW 13.5371
104 5O0J GLC 13.649
105 1VKF CIT 13.8298
106 1LOF MAN BMA NAG NAG MAN NAG GAL GAL 15.3846
107 1TB3 FMN 16.4773
108 4I9A NCN 19.0972
109 4CQK PIO 27.6596
110 4QNW FMN 29.805
111 3ATY FMN 30.6407
112 1ICP FMN 31.7549
113 4M5P FMN 32.0334
114 4M5P 23W 32.0334
115 4M5P MLA 32.0334
116 4JIQ 1L5 32.312
117 4JIQ FMN 32.312
118 1DJN FMN 40.6685
119 4TMC FMN 40.9429
120 4TMC HBA 40.9429
121 2Q3R FMN 41.2256
122 2HSA FMN 41.2256
123 2Q3O FMN 41.7827
124 1PS9 FMN 43.1755
125 2GOU FMN 43.454
126 4A3U FMN 44.6927
127 4A3U NCA 44.6927
128 2R14 FMN 46.2396
129 2R14 TXD 46.2396
Pocket No.: 8; Query (leader) PDB : 2H8Z; Ligand: FMN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 2h8z.bio1) has 76 residues
No: Leader PDB Ligand Sequence Similarity
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